ChemSpider 2D Image | myrocin A | C20H22O6

myrocin A

  • Molecular FormulaC20H22O6
  • Average mass358.385 Da
  • Monoisotopic mass358.141632 Da
  • ChemSpider ID9569134

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1α,9β,10α)-6,9-Dihydroxy-7,11-dioxo-1,20-cyclopimara-5,8(14),15-trien-18-oic acid [ACD/IUPAC Name]
(1α,9β,10α)-6,9-Dihydroxy-7,11-dioxo-1,20-cyclopimara-5,8(14),15-trien-18-säure [German] [ACD/IUPAC Name]
Acide (1α,9β,10α)-6,9-dihydroxy-7,11-dioxo-1,20-cyclopimara-5,8(14),15-trién-18-oïque [French] [ACD/IUPAC Name]
Cyclopropa[d]phenanthrene-3-carboxylic acid, 7-ethenyl-1,2,3,5,7,8,9,9a,10,10a-decahydro-4,9a-dihydroxy-3,7-dimethyl-5,9-dioxo-, (3R,7S,9aR,9bR,10aR)- [ACD/Index Name]
myrocin A
(1R,2R,5S,11R,14R)-5-ethenyl-2,9-dihydroxy-5,11-dimethyl-3,8-dioxotetracyclo[8.5.0.01,14.02,7]pentadeca-6,9-diene-11-carboxylic acid
723302-27-0 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL516554/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 652.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 110.0±6.0 kJ/mol
Flash Point: 362.1±28.0 °C
Index of Refraction: 1.646
Molar Refractivity: 90.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 1.50
ACD/KOC (pH 5.5): 15.01
ACD/LogD (pH 7.4): -0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 112 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 68.4±5.0 dyne/cm
Molar Volume: 249.0±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-014  (Modified Grain method)
    Subcooled liquid VP: 3.31E-012 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  439
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1403 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones-acid
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.159E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -9.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0863
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0383  (months      )
   Biowin4 (Primary Survey Model) :   3.1875  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6111
   Biowin6 (MITI Non-Linear Model):   0.1901
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8589
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.41E-010 Pa (3.31E-012 mm Hg)
  Log Koa (Koawin est  ): 11.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.8E+003 
       Octanol/air (Koa) model:  0.0617 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.831 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.1377 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.282 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.525000 E-17 cm3/molecule-sec
      Half-Life =     2.183 Days (at 7E11 mol/cm3)
      Half-Life =     52.389 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.084E+007  hours   (2.118E+006 days)
    Half-Life from Model Lake : 5.547E+008  hours   (2.311E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0755          2.44         1000       
   Water     21.9            1.44e+003    1000       
   Soil      77.9            2.88e+003    1000       
   Sediment  0.144           1.3e+004     0          
     Persistence Time: 1.36e+003 hr

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